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- ChemComp-U4T: 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U4T
NameName: 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
Synonyms: 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid; 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

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Chemical information

Composition
Formula: C13H10O2S / Number of atoms: 26 / Formula weight: 230.282 / Formal charge: 0
Others

7bn8

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BN8
History
Create componentJan 21, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1sc2c(CCc3ccccc23)c1
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1sc2c(CCc3ccccc23)c1
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)

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InChIKey

InChI 1.03IGBRCZHGFVMFCR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7bn8:
Notum fragment_3 (4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid)

PDB-8tab:
RTA-PD00589

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